propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C27H25NO6S — CID 126100257

About propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126100257) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126100257
• Molecular Formula: C27H25NO6S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.14
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C27H25NO6S/c1-17(2)34-25(29)15-28-26(30)24(35-27(28)31)14-18-9-11-22(23(13-18)32-3)33-16-19-8-10-20-6-4-5-7-21(20)12-19/h4-14,17H,15-16H2,1-3H3/b24-14+
• InChIKey: BMZNQNJPVXMMSF-ZVHZXABRSA-N
• XLogP: 5.42
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126100257) is propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc2ccccc2c1.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is BMZNQNJPVXMMSF-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-17(2)34-25(29)15-28-26(30)24(35-27(28)31)14-18-9-11-22(23(13-18)32-3)33-16-19-8-10-20-6-4-5-7-21(20)12-19/h4-14,17H,15-16H2,1-3H3/b24-14+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 491.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126100257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).